# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rm103_auto
_database_code_depnum_ccdc_archive 'CCDC 2210389'
loop_
_audit_author_name
_audit_author_address
'Nathan Halcovitch'
;Lancaster University
United Kingdom
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 F4 N2 O4 S2 Zn'
_chemical_formula_sum            'C36 H24 F4 N2 O4 S2 Zn'
_chemical_formula_weight         754.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H17 N3 O8 F2 Zn1'
_chemical_oxdiff_usercomment     AD-86b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.0994(3)
_cell_length_b                   6.08820(10)
_cell_length_c                   18.3161(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.838(2)
_cell_angle_gamma                90
_cell_volume                     1794.35(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    149.94(11)
_cell_measurement_theta_max      76.0260
_cell_measurement_theta_min      4.8090
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.223
_diffrn_reflns_theta_min         3.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.94(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  28.00   1.00    7.00    --  -42.03  57.00  30.00   97
  2  ω   -112.00 -15.00   1.00    7.00    --  -42.03 -57.00-120.00   97
  3  ω     27.00  97.00   1.00    7.00    --   42.03-125.00-180.00   70
  4  ω     41.00 139.00   1.00   28.00    --  111.00 -61.00-180.00   98
  5  ω     37.00 142.00   1.00   28.00    --  111.00 -77.00  30.00  105
  6  ω     66.00 178.00   1.00   28.00    --  111.00  15.00  30.00  112
  7  ω     36.00 109.00   1.00   28.00    --  111.00-111.00   0.00   73
  8  ω     36.00 135.00   1.00   28.00    --  111.00 -30.00-180.00   99
  9  ω     40.00 135.00   1.00   28.00    --  111.00 -45.00   0.00   95
 10  ω    104.00 178.00   1.00   28.00    --  111.00 111.00 120.00   74
 11  ω     61.00 146.00   1.00   28.00    --  111.00 178.00 -90.00   85
 12  ω     83.00 178.00   1.00   28.00    --  111.00  61.00 -30.00   95
 13  ω   -112.00 -15.00   1.00    7.00    --  -42.03 -57.00  60.00   97
 14  ω   -112.00 -15.00   1.00    7.00    --  -42.03 -57.00 150.00   97
 15  ω   -115.00 -20.00   1.00    7.00    --  -42.03 -37.00 -60.00   95
 16  ω     66.00 138.00   1.00   28.00    --  111.00  15.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0573090000
_diffrn_orient_matrix_UB_12      -0.0045260000
_diffrn_orient_matrix_UB_13      0.0689691000
_diffrn_orient_matrix_UB_21      -0.0742978000
_diffrn_orient_matrix_UB_22      -0.0660851000
_diffrn_orient_matrix_UB_23      0.0462180000
_diffrn_orient_matrix_UB_31      0.0190208000
_diffrn_orient_matrix_UB_32      -0.2442008000
_diffrn_orient_matrix_UB_33      -0.0137736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3367
_reflns_number_total             3745
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+0.9714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14A-C13A
 1.33 with sigma of 0.02
 C18A-C17A \\sim C18-C17
 with sigma of 0.004
3. Restrained planarity
 C17A, C18A, S1, C15, C16
 with sigma of 0.1
 S1A, C15A, C16A, C17A, C18A
 with sigma of 0.1
 S1, C15, C16, C17, C18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C13A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C14A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C16A) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(S1A) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C18A) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(S1A) = Uanis(C16)
Uanis(C18A) = Uanis(C17)
Uanis(C17A) = Uanis(C18)
5. Others
 Sof(S1)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=1-FVAR(1)
 Sof(S1A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13A(H13A),
 C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.66011(6) 0.7500 0.02319(14) Uani 1 2 d S T P . .
F1 F 0.66679(13) 0.9032(5) 0.93483(16) 0.0902(8) Uani 1 1 d . . . . .
F2 F 0.62191(14) 1.2999(4) 0.97944(11) 0.0732(6) Uani 1 1 d . . . . .
O1 O 0.32642(10) 0.8691(2) 0.79862(9) 0.0315(3) Uani 1 1 d . . . . .
O2 O 0.41300(11) 0.5857(3) 0.80383(10) 0.0392(4) Uani 1 1 d . . . . .
N1 N 0.28584(11) 0.4629(3) 0.66714(9) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.39529(13) 0.7762(3) 0.81784(11) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.45554(13) 0.9185(4) 0.86115(11) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.53567(15) 0.8419(4) 0.87652(15) 0.0403(6) Uani 1 1 d . . . . .
H3 H 0.5527 0.7017 0.8598 0.048 Uiso 1 1 calc R U . . .
C4 C 0.58993(16) 0.9739(6) 0.91657(17) 0.0517(7) Uani 1 1 d . . . . .
C5 C 0.56616(19) 1.1766(5) 0.94054(15) 0.0491(7) Uani 1 1 d . . . . .
C6 C 0.48753(19) 1.2545(5) 0.92675(14) 0.0448(6) Uani 1 1 d . . . . .
H6 H 0.4713 1.3945 0.9441 0.054 Uiso 1 1 calc R U . . .
C7 C 0.43184(16) 1.1231(4) 0.88653(13) 0.0350(5) Uani 1 1 d . . . . .
H7 H 0.3770 1.1744 0.8764 0.042 Uiso 1 1 calc R U . . .
C8 C 0.27135(15) 0.5213(4) 0.59688(12) 0.0363(5) Uani 1 1 d . . . . .
H8 H 0.2435 0.6559 0.5866 0.044 Uiso 1 1 calc R U . . .
C9 C 0.29540(18) 0.3929(6) 0.53969(15) 0.0530(8) Uani 1 1 d . . . . .
H9 H 0.2845 0.4406 0.4909 0.064 Uiso 1 1 calc R U . . .
C10 C 0.33554(18) 0.1943(6) 0.55240(18) 0.0572(9) Uani 1 1 d . . . . .
C11 C 0.34785(16) 0.1323(4) 0.62563(19) 0.0493(7) Uani 1 1 d . . . . .
H11 H 0.3732 -0.0046 0.6374 0.059 Uiso 1 1 calc R U . . .
C12 C 0.32317(14) 0.2700(4) 0.68043(14) 0.0347(5) Uani 1 1 d . . . . .
H12 H 0.3331 0.2264 0.7297 0.042 Uiso 1 1 calc R U . . .
S1A S 0.43222(12) -0.0747(5) 0.32941(14) 0.0488(5) Uani 0.528(3) 1 d . U P A 1
C13A C 0.3572(3) 0.1018(8) 0.4793(3) 0.0318(9) Uani 0.528(3) 1 d D U P A 1
H13A H 0.3422 0.1756 0.4351 0.038 Uiso 0.528(3) 1 calc R U P A 1
C14A C 0.3982(3) -0.0883(8) 0.4793(3) 0.0322(9) Uani 0.528(3) 1 d D U P A 1
H14A H 0.4092 -0.1567 0.5253 0.039 Uiso 0.528(3) 1 calc R U P A 1
C15A C 0.4277(3) -0.2003(8) 0.4146(3) 0.0307(9) Uani 0.528(3) 1 d . . P A 1
C16A C 0.4591(6) -0.4169(18) 0.4123(7) 0.036(3) Uani 0.528(3) 1 d . U P A 1
H16A H 0.4638 -0.5141 0.4527 0.043 Uiso 0.528(3) 1 calc R U P A 1
C17A C 0.4826(8) -0.4671(19) 0.3393(7) 0.0361(15) Uani 0.528(3) 1 d D . P A 1
H17A H 0.5052 -0.6056 0.3266 0.043 Uiso 0.528(3) 1 calc R U P A 1
C18A C 0.4708(4) -0.3081(11) 0.2906(4) 0.0371(10) Uani 0.528(3) 1 d D U P A 1
H18A H 0.4823 -0.3218 0.2403 0.045 Uiso 0.528(3) 1 calc R U P A 1
S1 S 0.44542(19) -0.3753(5) 0.41038(17) 0.0378(6) Uani 0.472(3) 1 d . U P A 2
C13 C 0.3747(3) 0.0077(9) 0.5094(3) 0.0305(10) Uani 0.472(3) 1 d . . P A 2
H13 H 0.3941 -0.1228 0.5327 0.037 Uiso 0.472(3) 1 calc R U P A 2
C14 C 0.3802(3) 0.0371(9) 0.4376(3) 0.0359(11) Uani 0.472(3) 1 d . . P A 2
H14 H 0.3595 0.1716 0.4180 0.043 Uiso 0.472(3) 1 calc R U P A 2
C15 C 0.4145(3) -0.1156(10) 0.3875(3) 0.0331(11) Uani 0.472(3) 1 d . U P A 2
C16 C 0.4143(7) -0.076(3) 0.3190(8) 0.0488(5) Uani 0.472(3) 1 d . U P A 2
H16 H 0.3905 0.0502 0.2963 0.059 Uiso 0.472(3) 1 calc R U P A 2
C17 C 0.4578(5) -0.2617(12) 0.2786(4) 0.0371(10) Uani 0.472(3) 1 d D U P A 2
H17 H 0.4734 -0.2548 0.2291 0.045 Uiso 0.472(3) 1 calc R U P A 2
C18 C 0.4706(10) -0.433(2) 0.3221(9) 0.0361(15) Uani 0.472(3) 1 d D . P A 2
H18 H 0.4912 -0.5711 0.3064 0.043 Uiso 0.472(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9635(15) 2_556 ?
Zn1 O1 1.9635(15) . ?
Zn1 N1 2.0334(17) . ?
Zn1 N1 2.0335(18) 2_556 ?
F1 C4 1.342(3) . ?
F2 C5 1.355(3) . ?
O1 C1 1.284(3) . ?
O2 C1 1.224(3) . ?
N1 C8 1.348(3) . ?
N1 C12 1.338(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 C5 1.369(5) . ?
C5 C6 1.368(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.372(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 C11 1.401(5) . ?
C10 C13A 1.503(5) . ?
C10 C13 1.530(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9500 . ?
S1A C15A 1.742(6) . ?
S1A C18A 1.714(7) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.333(7) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.460(6) . ?
C15A C16A 1.413(10) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.43(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.326(5) . ?
C18A H18A 0.9500 . ?
S1 C15 1.706(7) . ?
S1 C18 1.716(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.332(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.430(7) . ?
C15 C16 1.276(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.532(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.326(6) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 99.22(9) 2_556 . ?
O1 Zn1 N1 122.18(7) 2_556 2_556 ?
O1 Zn1 N1 103.46(7) 2_556 . ?
O1 Zn1 N1 103.46(7) . 2_556 ?
O1 Zn1 N1 122.18(7) . . ?
N1 Zn1 N1 107.61(10) . 2_556 ?
C1 O1 Zn1 111.23(13) . . ?
C8 N1 Zn1 120.81(16) . . ?
C12 N1 Zn1 121.27(15) . . ?
C12 N1 C8 117.9(2) . . ?
O1 C1 C2 115.27(18) . . ?
O2 C1 O1 124.4(2) . . ?
O2 C1 C2 120.33(19) . . ?
C3 C2 C1 119.4(2) . . ?
C7 C2 C1 120.9(2) . . ?
C7 C2 C3 119.7(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
F1 C4 C3 120.6(3) . . ?
F1 C4 C5 118.3(3) . . ?
C5 C4 C3 121.1(3) . . ?
F2 C5 C4 118.8(3) . . ?
F2 C5 C6 119.9(3) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.3(3) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 120.9(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 H8 118.9 . . ?
N1 C8 C9 122.3(3) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 116.5(2) . . ?
C9 C10 C13A 107.3(4) . . ?
C9 C10 C13 139.3(4) . . ?
C11 C10 C13A 136.2(4) . . ?
C11 C10 C13 104.2(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 122.7(3) . . ?
N1 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C18A S1A C15A 91.9(3) . . ?
C10 C13A H13A 121.5 . . ?
C14A C13A C10 117.0(5) . . ?
C14A C13A H13A 121.5 . . ?
C13A C14A H14A 117.3 . . ?
C13A C14A C15A 125.4(5) . . ?
C15A C14A H14A 117.3 . . ?
C14A C15A S1A 123.1(4) . . ?
C16A C15A S1A 110.9(6) . . ?
C16A C15A C14A 125.9(7) . . ?
C15A C16A H16A 125.3 . . ?
C15A C16A C17A 109.4(9) . . ?
C17A C16A H16A 125.3 . . ?
C16A C17A H17A 122.1 . . ?
C18A C17A C16A 115.8(13) . . ?
C18A C17A H17A 122.1 . . ?
S1A C18A H18A 124.1 . . ?
C17A C18A S1A 111.9(9) . . ?
C17A C18A H18A 124.1 . . ?
C15 S1 C18 92.0(4) . . ?
C10 C13 H13 121.6 . . ?
C14 C13 C10 116.7(5) . . ?
C14 C13 H13 121.6 . . ?
C13 C14 H14 117.1 . . ?
C13 C14 C15 125.8(6) . . ?
C15 C14 H14 117.1 . . ?
C14 C15 S1 124.1(5) . . ?
C16 C15 S1 114.0(8) . . ?
C16 C15 C14 121.3(9) . . ?
C15 C16 H16 124.7 . . ?
C15 C16 C17 110.5(11) . . ?
C17 C16 H16 124.7 . . ?
C16 C17 H17 124.6 . . ?
C18 C17 C16 110.7(12) . . ?
C18 C17 H17 124.6 . . ?
S1 C18 H18 124.2 . . ?
C17 C18 S1 111.6(13) . . ?
C17 C18 H18 124.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 4.1(3) . . . . ?
Zn1 O1 C1 C2 -175.20(14) . . . . ?
Zn1 N1 C8 C9 179.39(18) . . . . ?
Zn1 N1 C12 C11 179.70(18) . . . . ?
F1 C4 C5 F2 2.2(4) . . . . ?
F1 C4 C5 C6 -177.0(3) . . . . ?
F2 C5 C6 C7 180.0(2) . . . . ?
O1 C1 C2 C3 -172.0(2) . . . . ?
O1 C1 C2 C7 8.8(3) . . . . ?
O2 C1 C2 C3 8.7(3) . . . . ?
O2 C1 C2 C7 -170.5(2) . . . . ?
N1 C8 C9 C10 0.6(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C1 C2 C7 C6 179.8(2) . . . . ?
C2 C3 C4 F1 177.6(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C2 C7 C6 0.6(4) . . . . ?
C3 C4 C5 F2 -179.8(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C8 N1 C12 C11 0.8(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 C13A -177.0(3) . . . . ?
C8 C9 C10 C13 -177.5(4) . . . . ?
C9 C10 C11 C12 -2.3(4) . . . . ?
C9 C10 C13A C14A 178.5(3) . . . . ?
C9 C10 C13 C14 6.6(7) . . . . ?
C10 C11 C12 N1 1.2(4) . . . . ?
C10 C13A C14A C15A -177.4(4) . . . . ?
C10 C13 C14 C15 180.0(4) . . . . ?
C11 C10 C13A C14A 0.5(6) . . . . ?
C11 C10 C13 C14 -172.5(4) . . . . ?
C12 N1 C8 C9 -1.7(3) . . . . ?
S1A C15A C16A C17A -1.7(8) . . . . ?
C13A C10 C11 C12 175.6(3) . . . . ?
C13A C14A C15A S1A 13.5(6) . . . . ?
C13A C14A C15A C16A -169.1(6) . . . . ?
C14A C15A C16A C17A -179.3(7) . . . . ?
C15A S1A C18A C17A -2.4(6) . . . . ?
C15A C16A C17A C18A -0.1(12) . . . . ?
C16A C17A C18A S1A 1.8(11) . . . . ?
C18A S1A C15A C14A -180.0(4) . . . . ?
C18A S1A C15A C16A 2.3(5) . . . . ?
S1 C15 C16 C17 -10.7(9) . . . . ?
C13 C10 C11 C12 177.0(3) . . . . ?
C13 C14 C15 S1 6.6(8) . . . . ?
C13 C14 C15 C16 177.4(7) . . . . ?
C14 C15 C16 C17 177.7(6) . . . . ?
C15 S1 C18 C17 1.4(9) . . . . ?
C15 C16 C17 C18 11.7(12) . . . . ?
C16 C17 C18 S1 -7.1(12) . . . . ?
C18 S1 C15 C14 177.4(6) . . . . ?
C18 S1 C15 C16 6.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.000 0.250 119.9 38.7 '4 H2O'
2 0.750 0.666 0.750 119.9 38.7 '4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.888
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rm102_auto
# Added during the CSD deposition process: Friday 17 February 2023 09:24 AM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2210390'
loop_
_audit_author_name
_audit_author_address
'Nathan Halcovitch'
;Lancaster University
United Kingdom
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_rm102_auto          
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5B      .     Please Check
RESPONSE: These O-H groups belong to an isolated water molecule in the lattice
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H24 F4 N2 O4 S2 Zn), H2 O'
_chemical_formula_sum            'C72 H50 F8 N4 O9 S4 Zn2'
_chemical_formula_weight         1526.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.57920(10)
_cell_length_b                   21.8875(3)
_cell_length_c                   22.9265(3)
_cell_angle_alpha                115.948(2)
_cell_angle_beta                 98.9000(10)
_cell_angle_gamma                94.7350(10)
_cell_volume                     3330.02(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34914
_cell_measurement_temperature    99.94(13)
_cell_measurement_theta_max      76.0530
_cell_measurement_theta_min      3.7960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.059
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00 150.00   95
  2  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00-120.00   95
  3  ω      6.00  82.00   1.00    5.00    --   42.03 -99.00 120.00   76
  4  ω     -9.00  78.00   1.00    5.00    --   42.03 -90.00  41.00   87
  5  ω     10.00  42.00   1.00    5.00    --   42.03  79.00  20.06   32
  6  ω     27.00  97.00   1.00    5.00    --   42.03-125.00 -90.00   70
  7  ω     11.00  42.00   1.00    5.00    --   42.03  77.00  -8.89   31
  8  ω     36.00 109.00   1.00   20.00    --  111.00-111.00 -60.00   73
  9  ω     87.00 178.00   1.00   20.00    --  111.00  45.00 120.00   91
 10  ω     40.00 135.00   1.00   20.00    --  111.00 -45.00 -90.00   95
 11  ω    104.00 178.00   1.00   20.00    --  111.00 111.00-180.00   74
 12  ω    104.00 178.00   1.00   20.00    --  111.00 111.00 -30.00   74
 13  ω     36.00 109.00   1.00   20.00    --  111.00-111.00 120.00   73
 14  ω    103.00 178.00   1.00   20.00    --  111.00  77.00  30.00   75
 15  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00-120.00  105
 16  ω     36.00 135.00   1.00   20.00    --  111.00 -30.00  30.00   99
 17  ω     36.00 109.00   1.00   20.00    --  111.00-111.00  60.00   73
 18  ω     30.00 107.00   1.00   20.00    --  111.00 -94.00-120.00   77
 19  ω     36.00 109.00   1.00   20.00    --  111.00-111.00  30.00   73
 20  ω     30.00 107.00   1.00   20.00    --  111.00 -94.00 -60.00   77
 21  ω     36.00 109.00   1.00   20.00    --  111.00-111.00-180.00   73
 22  ω     87.00 178.00   1.00   20.00    --  111.00  30.00 150.00   91
 23  ω     87.00 178.00   1.00   20.00    --  111.00  30.00 -30.00   91
 24  ω     83.00 178.00   1.00   20.00    --  111.00  61.00-180.00   95
 25  ω     36.00 109.00   1.00   20.00    --  111.00-111.00   0.00   73
 26  ω     41.00 139.00   1.00   20.00    --  111.00 -61.00  60.00   98
 27  ω     61.00 146.00   1.00   20.00    --  111.00 178.00-180.00   85
 28  ω    103.00 178.00   1.00   20.00    --  111.00  77.00   0.00   75
 29  ω     36.00 109.00   1.00   20.00    --  111.00-111.00-150.00   73
 30  ω     36.00 109.00   1.00   20.00    --  111.00-111.00-120.00   73
 31  ω     36.00 109.00   1.00   20.00    --  111.00-111.00 150.00   73
 32  ω     87.00 178.00   1.00   20.00    --  111.00  30.00  90.00   91
 33  ω    -64.00  31.00   1.00    5.00    --  -42.03  37.00 -30.00   95
 34  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00 -30.00   95
 35  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00  30.00   95
 36  ω     10.00  42.00   1.00    5.00    --   42.03  79.00 165.75   32
 37  ω     10.00  42.00   1.00    5.00    --   42.03  80.00 -78.90   32
 38  ω      9.00  42.00   1.00    5.00    --   42.03  82.00-151.01   33
 39  ω     10.00  42.00   1.00    5.00    --   42.03  80.00 102.04   32
 40  ω     83.00 178.00   1.00   20.00    --  111.00  61.00 -90.00   95
 41  ω     83.00 178.00   1.00   20.00    --  111.00  61.00   0.00   95
 42  ω     83.00 178.00   1.00   20.00    --  111.00  61.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12080
_reflns_number_total             13852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13852
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+4.5206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8A-C11A \\sim C8B-C11B
 with sigma of 0.04
 S28A-C11A \\sim S2B-C11B
 with sigma of 0.02
 S28A-C8A \\sim S2B-C8B
 with sigma of 0.02
 C9A-C7A \\sim C9B-C7A
 with sigma of 0.04
 C9A-C11A \\sim C9B-C11B
 with sigma of 0.04
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C7A-C8A \\sim C7A-C8B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 C9A-C8A \\sim C10A-C9A \\sim C11A-C10A \\sim C11B-C10B \\sim C10B-C9B \\sim
C9B-C8B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 S28A-C9A \\sim S2B-C9B
 with sigma of 0.04
 S2B-C8B \\sim S2B-C11B \\sim S28A-C8A \\sim S28A-C11A
 with sigma of 0.002
 S28A-C7A \\sim S2B-C7A
 with sigma of 0.04
 S28A-C10A \\sim S2B-C10B
 with sigma of 0.04
3. Rigid bond restraints
 C8, C9, C10, C11, S28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24A, C25A, C26A, C27A, C28A, C29A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim S28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C8A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C10A) = Uanis(C11B)
Uanis(S28A) = Uanis(C9B)
Uanis(C11A) = Uanis(C10B)
5. Rigid body (RIGU) restrains
 S28A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(H7AA)=Sof(S2B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=
 Sof(H11B)=1-FVAR(1)
 Sof(H7A)=Sof(S28A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=FVAR(1)
7.a Free rotating group:
 O5(H5B,H5C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C7A(H7AA),
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C20A(H20A), C21A(H21A), C22A(H22A), C26A(H26A), C27A(H27A), C28A(H28A),
 C33A(H33A), C34A(H34A), C35A(H35A), C9B(H9B), C10B(H10B), C11B(H11B), C9A(H9A),
  C10A(H10A), C11A(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54797(5) 0.28934(2) 0.46629(2) 0.03043(12) Uani 1 1 d . . . . .
S28 S 0.39342(13) 0.62241(6) 0.88261(5) 0.0590(3) Uani 1 1 d . U . . .
S38 S -0.57110(15) 0.16763(6) 0.16067(6) 0.0590(3) Uani 1 1 d . . . . .
F1 F 0.5908(3) 0.06450(12) 0.35198(10) 0.0475(5) Uani 1 1 d . . . . .
F2 F 0.6810(5) 0.13488(17) 0.58027(13) 0.0842(10) Uani 1 1 d . . . . .
F3 F 0.6403(3) 0.34894(11) 0.28586(10) 0.0443(5) Uani 1 1 d . . . . .
F4 F 1.0765(3) 0.42981(12) 0.48309(11) 0.0456(5) Uani 1 1 d . . . . .
O1 O 0.6525(3) 0.20679(12) 0.45775(13) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.4285(4) 0.18129(14) 0.49956(17) 0.0569(7) Uani 1 1 d . . . . .
O3 O 0.7260(3) 0.32576(12) 0.43221(12) 0.0345(5) Uani 1 1 d . . . . .
O4 O 0.5897(3) 0.41239(13) 0.43082(13) 0.0406(5) Uani 1 1 d . . . . .
N1 N 0.5042(3) 0.35624(13) 0.55464(12) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.3058(3) 0.25842(13) 0.40103(13) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.4718(4) 0.41947(16) 0.56586(16) 0.0314(6) Uani 1 1 d . . . . .
H1 H 0.4652 0.4316 0.5306 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4477(4) 0.46733(16) 0.62636(16) 0.0328(6) Uani 1 1 d . . . . .
H2 H 0.4261 0.5116 0.6323 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4550(4) 0.45097(16) 0.67906(15) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.4872(4) 0.38503(17) 0.66643(16) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.4924 0.3713 0.7006 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5115(4) 0.33984(16) 0.60523(16) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.5344 0.2953 0.5981 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4322(4) 0.50186(17) 0.74408(16) 0.0339(6) Uani 1 1 d . . . . .
H6 H 0.4217 0.5471 0.7502 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4255(4) 0.48843(19) 0.79533(17) 0.0395(7) Uani 1 1 d . . . . .
H7 H 0.4330 0.4426 0.7881 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4076(5) 0.5374(2) 0.86114(17) 0.0458(8) Uani 1 1 d . U . . .
C9 C 0.3981(6) 0.5214(3) 0.9144(2) 0.0632(10) Uani 1 1 d . U . . .
H9 H 0.4015 0.4773 0.9125 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3828(6) 0.5817(3) 0.9709(2) 0.0702(12) Uani 1 1 d . U . . .
H10 H 0.3759 0.5823 1.0121 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3786(5) 0.6377(3) 0.9616(2) 0.0665(11) Uani 1 1 d . U . . .
H11 H 0.3686 0.6815 0.9953 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2876(5) 0.25998(17) 0.34240(17) 0.0391(7) Uani 1 1 d . . . . .
H12 H 0.3918 0.2762 0.3316 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1253(5) 0.23922(19) 0.29738(18) 0.0422(7) Uani 1 1 d . . . . .
H13 H 0.1197 0.2406 0.2563 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0297(5) 0.21636(16) 0.31192(17) 0.0377(7) Uani 1 1 d . . . . .
C15 C -0.0124(5) 0.21576(18) 0.37336(19) 0.0409(7) Uani 1 1 d . . . . .
H15 H -0.1157 0.2012 0.3858 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1555(4) 0.23642(18) 0.41585(18) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.1654 0.2351 0.4571 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2028(5) 0.19472(19) 0.26385(18) 0.0415(7) Uani 1 1 d . . . . .
H17 H -0.2077 0.2048 0.2274 0.050 Uiso 1 1 calc R U . . .
C18 C -0.3532(5) 0.16209(19) 0.26760(18) 0.0412(7) Uani 1 1 d . . . . .
H18 H -0.3479 0.1518 0.3040 0.049 Uiso 1 1 calc R U . . .
C19 C -0.5259(5) 0.14079(19) 0.22013(19) 0.0429(8) Uani 1 1 d . . . . .
C20 C -0.6709(4) 0.09805(15) 0.22079(15) 0.0305(6) Uani 1 1 d . . . . .
H20 H -0.6729 0.0789 0.2508 0.037 Uiso 1 1 calc R U . . .
C21 C -0.8226(5) 0.0877(2) 0.1659(2) 0.0487(9) Uani 1 1 d . . . . .
H21 H -0.9362 0.0594 0.1556 0.058 Uiso 1 1 calc R U . . .
C22 C -0.7826(6) 0.1224(2) 0.1325(2) 0.0564(10) Uani 1 1 d . . . . .
H22 H -0.8656 0.1215 0.0965 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5644(5) 0.16854(18) 0.47571(19) 0.0416(7) Uani 1 1 d . . . . .
C24 C 0.6336(4) 0.10305(17) 0.46633(17) 0.0364(7) Uani 1 1 d . . . . .
C25 C 0.6449(4) 0.05295(17) 0.40461(17) 0.0362(6) Uani 1 1 d . . . . .
C26 C 0.7015(5) -0.00883(19) 0.39359(18) 0.0438(8) Uani 1 1 d . . . . .
H26 H 0.7035 -0.0423 0.3500 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7550(6) -0.0207(2) 0.4476(2) 0.0518(9) Uani 1 1 d . . . . .
H27 H 0.7972 -0.0623 0.4414 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7477(7) 0.0279(2) 0.5110(2) 0.0602(11) Uani 1 1 d . . . . .
H28 H 0.7844 0.0200 0.5483 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6863(6) 0.0873(2) 0.51833(19) 0.0519(9) Uani 1 1 d . . . . .
C30 C 0.7083(4) 0.37678(16) 0.41983(16) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.8528(4) 0.38955(15) 0.38595(16) 0.0309(6) Uani 1 1 d . . . . .
C32 C 1.0330(4) 0.41415(17) 0.41850(18) 0.0360(7) Uani 1 1 d . . . . .
C33 C 1.1692(5) 0.4220(2) 0.3871(2) 0.0461(9) Uani 1 1 d . . . . .
H33 H 1.2913 0.4395 0.4109 0.055 Uiso 1 1 calc R U . . .
C34 C 1.1226(5) 0.4039(2) 0.3206(2) 0.0491(9) Uani 1 1 d . . . . .
H34 H 1.2147 0.4080 0.2981 0.059 Uiso 1 1 calc R U . . .
C35 C 0.9447(5) 0.3799(2) 0.2855(2) 0.0448(8) Uani 1 1 d . . . . .
H35 H 0.9133 0.3682 0.2397 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8144(4) 0.37351(17) 0.31949(17) 0.0348(6) Uani 1 1 d . . . . .
Zn1A Zn 0.82289(5) 0.72630(2) 1.05139(2) 0.03357(12) Uani 1 1 d . . . . .
S38A S 1.94385(12) 1.03022(5) 1.28143(5) 0.0483(2) Uani 1 1 d . . . . .
F1A F 0.8694(5) 0.78167(15) 1.28798(14) 0.0754(8) Uani 1 1 d . . . . .
F2A F 0.3818(3) 0.62786(16) 1.12593(12) 0.0638(7) Uani 1 1 d . . . . .
F3A F 0.7514(3) 0.95641(13) 1.07668(14) 0.0592(6) Uani 1 1 d . . . . .
F4A F 0.2987(3) 0.76625(17) 0.93775(15) 0.0763(9) Uani 1 1 d . . . . .
O1A O 0.7197(4) 0.71515(15) 1.11850(14) 0.0479(6) Uani 1 1 d . . . . .
O2A O 0.8649(7) 0.6468(2) 1.1474(2) 0.0923(15) Uani 1 1 d . . . . .
O3A O 0.6524(3) 0.78130(14) 1.03558(12) 0.0421(5) Uani 1 1 d . . . . .
O4A O 0.7798(3) 0.80766(15) 0.96604(14) 0.0463(6) Uani 1 1 d . . . . .
N1A N 0.8619(4) 0.64188(15) 0.97448(14) 0.0362(6) Uani 1 1 d . . . . .
N2A N 1.0664(3) 0.78959(14) 1.09504(12) 0.0309(5) Uani 1 1 d . . . . .
C1A C 0.8744(5) 0.64666(19) 0.91815(19) 0.0443(8) Uani 1 1 d . . . . .
H1A H 0.8631 0.6891 0.9171 0.053 Uiso 1 1 calc R U . . .
C2A C 0.9027(5) 0.59262(19) 0.86299(18) 0.0412(7) Uani 1 1 d . . . . .
H2A H 0.9110 0.5984 0.8247 0.049 Uiso 1 1 calc R U . . .
C3A C 0.9198(4) 0.52945(17) 0.86173(16) 0.0343(6) Uani 1 1 d . . . . .
C4A C 0.9065(5) 0.5256(2) 0.92005(18) 0.0455(8) Uani 1 1 d . . . . .
H4A H 0.9184 0.4839 0.9224 0.055 Uiso 1 1 calc R U . . .
C5A C 0.8766(5) 0.5812(2) 0.97401(18) 0.0426(8) Uani 1 1 d . . . . .
H5A H 0.8660 0.5765 1.0126 0.051 Uiso 1 1 calc R U . . .
C6A C 0.9507(4) 0.47022(19) 0.80395(17) 0.0386(7) Uani 1 1 d . . . . .
H6A H 0.9792 0.4312 0.8092 0.046 Uiso 1 1 calc R U . . .
C7A C 0.9412(4) 0.46758(17) 0.74399(16) 0.0346(6) Uani 1 1 d D . . . .
H7A H 0.9142 0.5077 0.7407 0.042 Uiso 0.789(5) 1 calc R U P A 1
H7AA H 0.9086 0.5055 0.7374 0.042 Uiso 0.211(5) 1 calc R U P A 2
C12A C 1.0876(5) 0.85737(18) 1.11467(17) 0.0386(7) Uani 1 1 d . . . . .
H12A H 0.9848 0.8765 1.1059 0.046 Uiso 1 1 calc R U . . .
C13A C 1.2511(5) 0.90080(18) 1.14697(17) 0.0392(7) Uani 1 1 d . . . . .
H13A H 1.2593 0.9489 1.1607 0.047 Uiso 1 1 calc R U . . .
C14A C 1.4053(4) 0.87375(16) 1.15948(14) 0.0305(6) Uani 1 1 d . . . . .
C15A C 1.3818(4) 0.80263(18) 1.13678(18) 0.0381(7) Uani 1 1 d . . . . .
H15A H 1.4831 0.7814 1.1424 0.046 Uiso 1 1 calc R U . . .
C16A C 1.2138(4) 0.76336(18) 1.10645(18) 0.0373(7) Uani 1 1 d . . . . .
H16A H 1.2010 0.7152 1.0928 0.045 Uiso 1 1 calc R U . . .
C17A C 1.5791(4) 0.91983(17) 1.19597(15) 0.0348(6) Uani 1 1 d . . . . .
H17A H 1.5843 0.9676 1.2085 0.042 Uiso 1 1 calc R U . . .
C18A C 1.7302(4) 0.89869(18) 1.21258(16) 0.0357(6) Uani 1 1 d . . . . .
H18A H 1.7249 0.8504 1.1963 0.043 Uiso 1 1 calc R U . . .
C19A C 1.9016(5) 0.94190(19) 1.25297(17) 0.0378(7) Uani 1 1 d . . . . .
C20A C 2.0468(5) 0.9201(2) 1.27769(19) 0.0458(8) Uani 1 1 d . . . . .
H20A H 2.0503 0.8734 1.2678 0.055 Uiso 1 1 calc R U . . .
C21A C 2.1909(5) 0.9752(2) 1.3196(2) 0.0523(9) Uani 1 1 d . . . . .
H21A H 2.3016 0.9693 1.3407 0.063 Uiso 1 1 calc R U . . .
C22A C 2.1540(6) 1.0374(2) 1.3264(2) 0.0530(9) Uani 1 1 d . . . . .
H22A H 2.2349 1.0797 1.3529 0.064 Uiso 1 1 calc R U . . .
C23A C 0.7557(5) 0.68532(19) 1.15376(17) 0.0419(8) Uani 1 1 d . . . . .
C24A C 0.6336(6) 0.7032(2) 1.20592(19) 0.0497(8) Uani 1 1 d . U . . .
C25A C 0.6927(7) 0.7532(2) 1.2699(2) 0.0595(10) Uani 1 1 d . U . . .
C26A C 0.5817(8) 0.7769(2) 1.3164(2) 0.0664(11) Uani 1 1 d . U . . .
H26A H 0.6293 0.8111 1.3609 0.080 Uiso 1 1 calc R U . . .
C27A C 0.4012(9) 0.7483(2) 1.2944(3) 0.0711(12) Uani 1 1 d . U . . .
H27A H 0.3221 0.7638 1.3243 0.085 Uiso 1 1 calc R U . . .
C28A C 0.3314(8) 0.6982(3) 1.2308(2) 0.0620(10) Uani 1 1 d . U . . .
H28A H 0.2061 0.6792 1.2168 0.074 Uiso 1 1 calc R U . . .
C29A C 0.4491(6) 0.6755(2) 1.1866(2) 0.0477(8) Uani 1 1 d . U . . .
C30A C 0.6690(4) 0.81247(19) 1.00060(16) 0.0360(7) Uani 1 1 d . . . . .
C31A C 0.5319(5) 0.8600(2) 1.00609(17) 0.0412(8) Uani 1 1 d . . . . .
C32A C 0.3490(5) 0.8349(3) 0.9757(2) 0.0555(10) Uani 1 1 d . . . . .
C33A C 0.2194(6) 0.8762(3) 0.9828(3) 0.0652(13) Uani 1 1 d . . . . .
H33A H 0.0961 0.8570 0.9615 0.078 Uiso 1 1 calc R U . . .
C34A C 0.2717(7) 0.9454(3) 1.0210(3) 0.0684(14) Uani 1 1 d . . . . .
H34A H 0.1835 0.9747 1.0256 0.082 Uiso 1 1 calc R U . . .
C35A C 0.4504(7) 0.9744(3) 1.0534(2) 0.0594(11) Uani 1 1 d . . . . .
H35A H 0.4857 1.0227 1.0804 0.071 Uiso 1 1 calc R U . . .
C36A C 0.5756(5) 0.9301(2) 1.0448(2) 0.0461(8) Uani 1 1 d . . . . .
S2B S 0.960(2) 0.4190(7) 0.6188(5) 0.038(2) Uani 0.211(5) 1 d D . P A 2
C8B C 0.978(7) 0.4100(12) 0.6905(8) 0.049(12) Uani 0.211(5) 1 d D . P A 2
C9B C 0.986(7) 0.3440(13) 0.6782(14) 0.0487(4) Uani 0.211(5) 1 d D . P A 2
H9B H 0.9777 0.3277 0.7101 0.058 Uiso 0.211(5) 1 calc R U P A 2
C10B C 1.005(5) 0.3032(13) 0.6153(12) 0.0457(13) Uani 0.211(5) 1 d D . P A 2
H10B H 1.0309 0.2577 0.6010 0.055 Uiso 0.211(5) 1 calc R U P A 2
C11B C 0.985(8) 0.3342(10) 0.5752(13) 0.0392(12) Uani 0.211(5) 1 d D . P A 2
H11B H 0.9847 0.3119 0.5291 0.047 Uiso 0.211(5) 1 calc R U P A 2
O5 O 1.0984(7) 0.1372(3) 0.5101(3) 0.0983(15) Uani 1 1 d G . . . .
H5B H 1.0499 0.0990 0.4746 0.147 Uiso 1 1 d G U . . .
H5C H 1.2070 0.1506 0.5077 0.147 Uiso 1 1 d G U . . .
S28A S 1.0099(3) 0.33366(9) 0.67944(9) 0.0487(4) Uani 0.789(5) 1 d D U P A 1
C8A C 0.9669(17) 0.4113(3) 0.6833(4) 0.0312(18) Uani 0.789(5) 1 d D U P A 1
C9A C 0.963(3) 0.4088(8) 0.6228(6) 0.045(3) Uani 0.789(5) 1 d D U P A 1
H9A H 0.9414 0.4467 0.6145 0.054 Uiso 0.789(5) 1 calc R U P A 1
C10A C 0.9929(19) 0.3472(3) 0.5737(4) 0.0392(12) Uani 0.789(5) 1 d D U P A 1
H10A H 0.9957 0.3390 0.5297 0.047 Uiso 0.789(5) 1 calc R U P A 1
C11A C 1.0173(11) 0.3005(3) 0.5966(3) 0.0457(13) Uani 0.789(5) 1 d D . P A 1
H11A H 1.0362 0.2549 0.5703 0.055 Uiso 0.789(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.976(2) . ?
Zn1 O3 1.939(2) . ?
Zn1 N1 2.013(3) . ?
Zn1 N2 2.031(3) . ?
S28 C8 1.722(5) . ?
S28 C11 1.715(5) . ?
S38 C19 1.706(4) . ?
S38 C22 1.681(4) . ?
F1 C25 1.349(4) . ?
F2 C29 1.354(5) . ?
F3 C36 1.353(4) . ?
F4 C32 1.343(4) . ?
O1 C23 1.269(5) . ?
O2 C23 1.235(5) . ?
O3 C30 1.279(4) . ?
O4 C30 1.222(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.351(4) . ?
N2 C12 1.346(5) . ?
N2 C16 1.348(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C3 C4 1.393(5) . ?
C3 C6 1.467(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.337(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.454(5) . ?
C8 C9 1.420(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.334(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 C15 1.400(5) . ?
C14 C17 1.467(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.329(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.459(5) . ?
C19 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.489(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.340(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.505(5) . ?
C24 C25 1.381(5) . ?
C24 C29 1.391(5) . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(6) . ?
C30 C31 1.511(4) . ?
C31 C32 1.387(4) . ?
C31 C36 1.381(5) . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
Zn1A O1A 1.926(2) . ?
Zn1A O3A 1.935(2) . ?
Zn1A N1A 2.003(3) . ?
Zn1A N2A 2.030(3) . ?
S38A C19A 1.730(4) . ?
S38A C22A 1.713(4) . ?
F1A C25A 1.348(6) . ?
F2A C29A 1.306(5) . ?
F3A C36A 1.358(5) . ?
F4A C32A 1.349(6) . ?
O1A C23A 1.256(4) . ?
O2A C23A 1.209(5) . ?
O3A C30A 1.273(4) . ?
O4A C30A 1.222(4) . ?
N1A C1A 1.357(5) . ?
N1A C5A 1.337(5) . ?
N2A C12A 1.335(4) . ?
N2A C16A 1.339(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.364(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.387(5) . ?
C3A C4A 1.394(5) . ?
C3A C6A 1.461(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.370(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.341(5) . ?
C7A H7A 0.9500 . ?
C7A H7AA 0.9500 . ?
C7A C8B 1.410(15) . ?
C7A C8A 1.455(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.376(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.399(4) . ?
C14A C15A 1.394(5) . ?
C14A C17A 1.467(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.366(5) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.333(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.449(5) . ?
C19A C20A 1.375(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.419(6) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.358(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.559(6) . ?
C24A C25A 1.364(6) . ?
C24A C29A 1.398(6) . ?
C25A C26A 1.407(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.374(9) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.368(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.408(6) . ?
C30A C31A 1.510(5) . ?
C31A C32A 1.396(5) . ?
C31A C36A 1.373(6) . ?
C32A C33A 1.369(6) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.361(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.386(8) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.387(6) . ?
S2B C8B 1.724(5) . ?
S2B C11B 1.724(5) . ?
C8B C9B 1.353(15) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.365(15) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.359(15) . ?
C11B H11B 0.9500 . ?
O5 H5B 0.8700 . ?
O5 H5C 0.8697 . ?
S28A C8A 1.724(5) . ?
S28A C11A 1.723(5) . ?
C8A C9A 1.359(11) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.392(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.351(7) . ?
C11A H11A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 119.90(11) . . ?
O1 Zn1 N2 108.62(11) . . ?
O3 Zn1 O1 97.22(10) . . ?
O3 Zn1 N1 115.39(10) . . ?
O3 Zn1 N2 108.82(11) . . ?
N1 Zn1 N2 106.38(10) . . ?
C11 S28 C8 90.8(3) . . ?
C22 S38 C19 92.00(19) . . ?
C23 O1 Zn1 114.5(2) . . ?
C30 O3 Zn1 122.67(19) . . ?
C1 N1 Zn1 121.1(2) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Zn1 121.1(2) . . ?
C12 N2 Zn1 122.0(2) . . ?
C12 N2 C16 117.5(3) . . ?
C16 N2 Zn1 120.5(2) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 120.7(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 122.8(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 118.0 . . ?
C7 C6 C3 124.0(3) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 H7 117.0 . . ?
C6 C7 C8 126.1(4) . . ?
C8 C7 H7 117.0 . . ?
C7 C8 S28 122.8(3) . . ?
C9 C8 S28 112.3(3) . . ?
C9 C8 C7 124.9(4) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 C8 109.2(5) . . ?
C10 C9 H9 125.4 . . ?
C9 C10 H10 122.6 . . ?
C11 C10 C9 114.8(5) . . ?
C11 C10 H10 122.6 . . ?
S28 C11 H11 123.5 . . ?
C10 C11 S28 112.9(4) . . ?
C10 C11 H11 123.5 . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C13 123.1(3) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C17 119.7(3) . . ?
C15 C14 C17 123.1(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 122.5(3) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C14 C17 H17 117.6 . . ?
C18 C17 C14 124.8(3) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18 117.5 . . ?
C17 C18 C19 125.0(4) . . ?
C19 C18 H18 117.5 . . ?
C18 C19 S38 123.6(3) . . ?
C20 C19 S38 113.9(3) . . ?
C20 C19 C18 122.5(3) . . ?
C19 C20 H20 126.3 . . ?
C19 C20 C21 107.5(3) . . ?
C21 C20 H20 126.3 . . ?
C20 C21 H21 123.4 . . ?
C22 C21 C20 113.2(3) . . ?
C22 C21 H21 123.4 . . ?
S38 C22 H22 123.3 . . ?
C21 C22 S38 113.4(3) . . ?
C21 C22 H22 123.3 . . ?
O1 C23 C24 116.1(3) . . ?
O2 C23 O1 124.9(3) . . ?
O2 C23 C24 119.0(3) . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 C29 114.8(3) . . ?
C29 C24 C23 123.0(3) . . ?
F1 C25 C24 117.5(3) . . ?
F1 C25 C26 118.5(3) . . ?
C26 C25 C24 123.9(3) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(3) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 H28 120.9 . . ?
F2 C29 C24 117.7(4) . . ?
F2 C29 C28 118.2(4) . . ?
C28 C29 C24 124.2(4) . . ?
O3 C30 C31 112.3(2) . . ?
O4 C30 O3 127.5(3) . . ?
O4 C30 C31 120.2(3) . . ?
C32 C31 C30 122.2(3) . . ?
C36 C31 C30 121.6(3) . . ?
C36 C31 C32 116.1(3) . . ?
F4 C32 C31 118.0(3) . . ?
F4 C32 C33 119.0(3) . . ?
C33 C32 C31 123.0(3) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.6(4) . . ?
C36 C35 H35 121.2 . . ?
F3 C36 C31 117.9(3) . . ?
F3 C36 C35 118.6(3) . . ?
C31 C36 C35 123.5(3) . . ?
O1A Zn1A O3A 95.76(10) . . ?
O1A Zn1A N1A 118.40(12) . . ?
O1A Zn1A N2A 108.80(12) . . ?
O3A Zn1A N1A 119.26(12) . . ?
O3A Zn1A N2A 106.57(11) . . ?
N1A Zn1A N2A 107.10(11) . . ?
C22A S38A C19A 91.9(2) . . ?
C23A O1A Zn1A 135.0(2) . . ?
C30A O3A Zn1A 124.3(2) . . ?
C1A N1A Zn1A 117.3(2) . . ?
C5A N1A Zn1A 125.4(2) . . ?
C5A N1A C1A 117.3(3) . . ?
C12A N2A Zn1A 123.1(2) . . ?
C12A N2A C16A 117.5(3) . . ?
C16A N2A Zn1A 119.4(2) . . ?
N1A C1A H1A 118.9 . . ?
N1A C1A C2A 122.3(3) . . ?
C2A C1A H1A 118.9 . . ?
C1A C2A H2A 119.4 . . ?
C1A C2A C3A 121.3(3) . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A C4A 115.5(3) . . ?
C2A C3A C6A 123.2(3) . . ?
C4A C3A C6A 121.2(3) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 121.0(3) . . ?
C5A C4A H4A 119.5 . . ?
N1A C5A C4A 122.6(3) . . ?
N1A C5A H5A 118.7 . . ?
C4A C5A H5A 118.7 . . ?
C3A C6A H6A 118.0 . . ?
C7A C6A C3A 124.0(3) . . ?
C7A C6A H6A 118.0 . . ?
C6A C7A H7A 115.7 . . ?
C6A C7A H7AA 119.2 . . ?
C6A C7A C8B 121.6(7) . . ?
C6A C7A C8A 128.5(4) . . ?
C8B C7A H7AA 119.2 . . ?
C8A C7A H7A 115.7 . . ?
N2A C12A H12A 118.4 . . ?
N2A C12A C13A 123.2(3) . . ?
C13A C12A H12A 118.4 . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.6(3) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A C17A 120.1(3) . . ?
C15A C14A C13A 116.4(3) . . ?
C15A C14A C17A 123.4(3) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A C14A 120.3(3) . . ?
C16A C15A H15A 119.9 . . ?
N2A C16A C15A 123.0(3) . . ?
N2A C16A H16A 118.5 . . ?
C15A C16A H16A 118.5 . . ?
C14A C17A H17A 118.1 . . ?
C18A C17A C14A 123.9(3) . . ?
C18A C17A H17A 118.1 . . ?
C17A C18A H18A 116.7 . . ?
C17A C18A C19A 126.6(3) . . ?
C19A C18A H18A 116.7 . . ?
C18A C19A S38A 123.6(3) . . ?
C20A C19A S38A 110.8(3) . . ?
C20A C19A C18A 125.5(3) . . ?
C19A C20A H20A 123.7 . . ?
C19A C20A C21A 112.5(4) . . ?
C21A C20A H20A 123.7 . . ?
C20A C21A H21A 123.5 . . ?
C22A C21A C20A 112.9(4) . . ?
C22A C21A H21A 123.5 . . ?
S38A C22A H22A 124.1 . . ?
C21A C22A S38A 111.8(3) . . ?
C21A C22A H22A 124.1 . . ?
O1A C23A C24A 110.0(3) . . ?
O2A C23A O1A 125.5(4) . . ?
O2A C23A C24A 124.5(3) . . ?
C25A C24A C23A 122.4(4) . . ?
C25A C24A C29A 116.2(4) . . ?
C29A C24A C23A 120.8(3) . . ?
F1A C25A C24A 116.3(4) . . ?
F1A C25A C26A 119.2(4) . . ?
C24A C25A C26A 124.5(5) . . ?
C25A C26A H26A 121.6 . . ?
C27A C26A C25A 116.7(5) . . ?
C27A C26A H26A 121.6 . . ?
C26A C27A H27A 118.9 . . ?
C28A C27A C26A 122.2(5) . . ?
C28A C27A H27A 118.9 . . ?
C27A C28A H28A 120.7 . . ?
C27A C28A C29A 118.7(5) . . ?
C29A C28A H28A 120.7 . . ?
F2A C29A C24A 119.8(3) . . ?
F2A C29A C28A 118.5(4) . . ?
C24A C29A C28A 121.7(4) . . ?
O3A C30A C31A 112.0(3) . . ?
O4A C30A O3A 127.3(3) . . ?
O4A C30A C31A 120.6(3) . . ?
C32A C31A C30A 122.0(4) . . ?
C36A C31A C30A 122.5(3) . . ?
C36A C31A C32A 115.4(4) . . ?
F4A C32A C31A 117.7(4) . . ?
F4A C32A C33A 118.8(4) . . ?
C33A C32A C31A 123.5(5) . . ?
C32A C33A H33A 120.8 . . ?
C34A C33A C32A 118.3(4) . . ?
C34A C33A H33A 120.8 . . ?
C33A C34A H34A 119.1 . . ?
C33A C34A C35A 121.7(4) . . ?
C35A C34A H34A 119.1 . . ?
C34A C35A H35A 121.3 . . ?
C34A C35A C36A 117.5(5) . . ?
C36A C35A H35A 121.3 . . ?
F3A C36A C31A 117.3(3) . . ?
F3A C36A C35A 119.1(4) . . ?
C31A C36A C35A 123.6(4) . . ?
C11B S2B C8B 90.1(11) . . ?
C7A C8B S2B 113.1(11) . . ?
C9B C8B C7A 133.4(18) . . ?
C9B C8B S2B 111.5(13) . . ?
C8B C9B H9B 123.5 . . ?
C8B C9B C10B 113.0(19) . . ?
C10B C9B H9B 123.5 . . ?
C9B C10B H10B 123.3 . . ?
C11B C10B C9B 113(2) . . ?
C11B C10B H10B 123.3 . . ?
S2B C11B H11B 124.4 . . ?
C10B C11B S2B 111.2(17) . . ?
C10B C11B H11B 124.4 . . ?
H5B O5 H5C 109.5 . . ?
C11A S28A C8A 92.0(3) . . ?
C7A C8A S28A 122.0(5) . . ?
C9A C8A C7A 129.0(8) . . ?
C9A C8A S28A 108.9(7) . . ?
C8A C9A H9A 122.1 . . ?
C8A C9A C10A 115.8(11) . . ?
C10A C9A H9A 122.1 . . ?
C9A C10A H10A 124.2 . . ?
C11A C10A C9A 111.5(8) . . ?
C11A C10A H10A 124.2 . . ?
S28A C11A H11A 124.2 . . ?
C10A C11A S28A 111.7(5) . . ?
C10A C11A H11A 124.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C23 O2 -3.1(5) . . . . ?
Zn1 O1 C23 C24 176.6(2) . . . . ?
Zn1 O3 C30 O4 5.1(5) . . . . ?
Zn1 O3 C30 C31 -172.95(19) . . . . ?
Zn1 N1 C1 C2 -177.6(2) . . . . ?
Zn1 N1 C5 C4 178.2(2) . . . . ?
Zn1 N2 C12 C13 179.9(3) . . . . ?
Zn1 N2 C16 C15 179.1(3) . . . . ?
S28 C8 C9 C10 -1.1(4) . . . . ?
S38 C19 C20 C21 1.6(4) . . . . ?
F1 C25 C26 C27 -179.4(3) . . . . ?
F4 C32 C33 C34 178.3(3) . . . . ?
O1 C23 C24 C25 -60.3(5) . . . . ?
O1 C23 C24 C29 121.5(4) . . . . ?
O2 C23 C24 C25 119.4(4) . . . . ?
O2 C23 C24 C29 -58.8(5) . . . . ?
O3 C30 C31 C32 -69.1(4) . . . . ?
O3 C30 C31 C36 107.0(3) . . . . ?
O4 C30 C31 C32 112.6(4) . . . . ?
O4 C30 C31 C36 -71.2(4) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
N2 C12 C13 C14 1.0(5) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C6 179.1(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C6 C7 175.3(3) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C3 C6 C7 C8 178.4(3) . . . . ?
C4 C3 C6 C7 -5.6(5) . . . . ?
C5 N1 C1 C2 0.5(4) . . . . ?
C6 C3 C4 C5 -178.6(3) . . . . ?
C6 C7 C8 S28 -0.3(5) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C8 S28 C11 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 S28 -0.1(5) . . . . ?
C11 S28 C8 C7 -179.7(3) . . . . ?
C11 S28 C8 C9 0.9(3) . . . . ?
C12 N2 C16 C15 0.2(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C12 C13 C14 C17 179.6(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C13 C14 C17 C18 169.0(4) . . . . ?
C14 C15 C16 N2 0.9(5) . . . . ?
C14 C17 C18 C19 179.7(3) . . . . ?
C15 C14 C17 C18 -11.6(6) . . . . ?
C16 N2 C12 C13 -1.2(5) . . . . ?
C17 C14 C15 C16 179.5(3) . . . . ?
C17 C18 C19 S38 -11.8(6) . . . . ?
C17 C18 C19 C20 170.2(4) . . . . ?
C18 C19 C20 C21 179.8(3) . . . . ?
C19 S38 C22 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 S38 0.7(5) . . . . ?
C22 S38 C19 C18 -179.3(4) . . . . ?
C22 S38 C19 C20 -1.1(3) . . . . ?
C23 C24 C25 F1 -0.1(5) . . . . ?
C23 C24 C25 C26 -177.6(3) . . . . ?
C23 C24 C29 F2 -2.7(6) . . . . ?
C23 C24 C29 C28 179.2(4) . . . . ?
C24 C25 C26 C27 -1.9(6) . . . . ?
C25 C24 C29 F2 179.0(4) . . . . ?
C25 C24 C29 C28 0.9(6) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 F2 -179.4(4) . . . . ?
C27 C28 C29 C24 -1.3(8) . . . . ?
C29 C24 C25 F1 178.2(3) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C30 C31 C32 F4 -3.1(4) . . . . ?
C30 C31 C32 C33 175.8(3) . . . . ?
C30 C31 C36 F3 3.2(4) . . . . ?
C30 C31 C36 C35 -175.4(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C31 C36 F3 179.6(3) . . . . ?
C32 C31 C36 C35 1.0(5) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C34 C35 C36 F3 -178.8(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C36 C31 C32 F4 -179.4(3) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
Zn1A O1A C23A O2A -9.1(7) . . . . ?
Zn1A O1A C23A C24A 172.9(3) . . . . ?
Zn1A O3A C30A O4A 8.4(5) . . . . ?
Zn1A O3A C30A C31A -171.0(2) . . . . ?
Zn1A N1A C1A C2A 179.3(3) . . . . ?
Zn1A N1A C5A C4A -178.8(3) . . . . ?
Zn1A N2A C12A C13A 177.0(3) . . . . ?
Zn1A N2A C16A C15A -178.6(3) . . . . ?
S38A C19A C20A C21A 0.1(4) . . . . ?
F1A C25A C26A C27A 177.1(4) . . . . ?
F4A C32A C33A C34A -179.8(4) . . . . ?
O1A C23A C24A C25A -98.2(4) . . . . ?
O1A C23A C24A C29A 72.4(5) . . . . ?
O2A C23A C24A C25A 83.7(6) . . . . ?
O2A C23A C24A C29A -105.7(5) . . . . ?
O3A C30A C31A C32A -73.3(4) . . . . ?
O3A C30A C31A C36A 102.1(4) . . . . ?
O4A C30A C31A C32A 107.3(4) . . . . ?
O4A C30A C31A C36A -77.4(5) . . . . ?
N1A C1A C2A C3A 0.2(6) . . . . ?
N2A C12A C13A C14A 1.1(5) . . . . ?
C1A N1A C5A C4A 1.2(5) . . . . ?
C1A C2A C3A C4A -0.2(5) . . . . ?
C1A C2A C3A C6A -179.8(3) . . . . ?
C2A C3A C4A C5A 0.7(5) . . . . ?
C2A C3A C6A C7A -9.4(5) . . . . ?
C3A C4A C5A N1A -1.2(6) . . . . ?
C3A C6A C7A C8B 178(2) . . . . ?
C3A C6A C7A C8A -179.1(7) . . . . ?
C4A C3A C6A C7A 170.9(3) . . . . ?
C5A N1A C1A C2A -0.6(5) . . . . ?
C6A C3A C4A C5A -179.7(3) . . . . ?
C6A C7A C8B S2B -179.2(16) . . . . ?
C6A C7A C8B C9B 18(7) . . . . ?
C6A C7A C8A S28A 2.0(13) . . . . ?
C6A C7A C8A C9A -177.8(14) . . . . ?
C7A C8B C9B C10B 172(4) . . . . ?
C7A C8A C9A C10A 179.9(13) . . . . ?
C12A N2A C16A C15A -0.1(5) . . . . ?
C12A C13A C14A C15A 0.9(5) . . . . ?
C12A C13A C14A C17A -177.8(3) . . . . ?
C13A C14A C15A C16A -2.5(5) . . . . ?
C13A C14A C17A C18A 176.8(3) . . . . ?
C14A C15A C16A N2A 2.1(5) . . . . ?
C14A C17A C18A C19A -174.7(3) . . . . ?
C15A C14A C17A C18A -1.9(5) . . . . ?
C16A N2A C12A C13A -1.5(5) . . . . ?
C17A C14A C15A C16A 176.2(3) . . . . ?
C17A C18A C19A S38A -5.6(5) . . . . ?
C17A C18A C19A C20A 169.6(4) . . . . ?
C18A C19A C20A C21A -175.6(3) . . . . ?
C19A S38A C22A C21A 0.5(3) . . . . ?
C19A C20A C21A C22A 0.2(5) . . . . ?
C20A C21A C22A S38A -0.5(5) . . . . ?
C22A S38A C19A C18A 175.5(3) . . . . ?
C22A S38A C19A C20A -0.4(3) . . . . ?
C23A C24A C25A F1A -6.8(6) . . . . ?
C23A C24A C25A C26A 171.9(4) . . . . ?
C23A C24A C29A F2A 8.2(5) . . . . ?
C23A C24A C29A C28A -170.9(4) . . . . ?
C24A C25A C26A C27A -1.6(7) . . . . ?
C25A C24A C29A F2A 179.3(4) . . . . ?
C25A C24A C29A C28A 0.3(6) . . . . ?
C25A C26A C27A C28A 1.1(7) . . . . ?
C26A C27A C28A C29A -0.1(7) . . . . ?
C27A C28A C29A F2A -179.7(4) . . . . ?
C27A C28A C29A C24A -0.7(6) . . . . ?
C29A C24A C25A F1A -177.8(3) . . . . ?
C29A C24A C25A C26A 0.9(6) . . . . ?
C30A C31A C32A F4A -3.5(6) . . . . ?
C30A C31A C32A C33A 176.1(4) . . . . ?
C30A C31A C36A F3A 2.8(5) . . . . ?
C30A C31A C36A C35A -176.6(3) . . . . ?
C31A C32A C33A C34A 0.6(7) . . . . ?
C32A C31A C36A F3A 178.4(3) . . . . ?
C32A C31A C36A C35A -0.9(6) . . . . ?
C32A C33A C34A C35A -1.2(8) . . . . ?
C33A C34A C35A C36A 0.8(7) . . . . ?
C34A C35A C36A F3A -178.9(4) . . . . ?
C34A C35A C36A C31A 0.4(6) . . . . ?
C36A C31A C32A F4A -179.2(4) . . . . ?
C36A C31A C32A C33A 0.5(6) . . . . ?
S2B C8B C9B C10B 10(6) . . . . ?
C8B S2B C11B C10B 0(4) . . . . ?
C8B C9B C10B C11B -10(6) . . . . ?
C9B C10B C11B S2B 5(6) . . . . ?
C11B S2B C8B C7A -172(4) . . . . ?
C11B S2B C8B C9B -5(4) . . . . ?
S28A C8A C9A C10A 0(2) . . . . ?
C8A S28A C11A C10A 1.6(9) . . . . ?
C8A C9A C10A C11A 1(2) . . . . ?
C9A C10A C11A S28A -1.8(15) . . . . ?
C11A S28A C8A C7A 179.2(9) . . . . ?
C11A S28A C8A C9A -0.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_chemical_properties_physical    Light-sensitive
